(1R,6R,8S,9R,14R,16S,17S,18R,19S,20R)-17,18,19,20-tetrakis(methoxymethoxy)-8,16-bis(methoxymethoxymethyl)-7,15-dioxatricyclo[12.2.2.26,9]icosa-2,4,10,12-tetrayne

C32H44O14 — CID 134977091

IUPAC(1R,6R,8S,9R,14R,16S,17S,18R,19S,20R)-17,18,19,20-tetrakis(methoxymethoxy)-8,16-bis(methoxymethoxymethyl)-7,15-dioxatricyclo[12.2.2.26,9]icosa-2,4,10,12-tetrayne
SMILESCOCOC[C@H]1O[C@@H]2C#CC#C[C@H]3[C@H](OCOC)[C@@H](OCOC)[C@@H](C#CC#C[C@H]1[C@H](OCOC)[C@H]2OCOC)O[C@@H]3COCOC
InChIInChI=1S/C32H44O14/c1-33-17-39-15-27-23-11-7-9-14-26-32(44-22-38-6)30(42-20-36-4)24(28(46-26)16-40-18-34-2)12-8-10-13-25(45-27)31(43-21-37-5)29(23)41-19-35-3/h23-32H,15-22H2,1-6H3/t23-,24-,25-,26-,27-,28-,29+,30+,31+,32+/m1/s1
InChIKeyIEZWVSDBKZIRJH-MFZPWUDCSA-N
MW652.69 g/mol
LogP-0.02
Rot. Bonds20

About (1R,6R,8S,9R,14R,16S,17S,18R,19S,20R)-17,18,19,20-tetrakis(methoxymethoxy)-8,16-bis(methoxymethoxymethyl)-7,15-dioxatricyclo[12.2.2.26,9]icosa-2,4,10,12-tetrayne

(1R,6R,8S,9R,14R,16S,17S,18R,19S,20R)-17,18,19,20-tetrakis(methoxymethoxy)-8,16-bis(methoxymethoxymethyl)-7,15-dioxatricyclo[12.2.2.26,9]icosa-2,4,10,12-tetrayne (PubChem CID 134977091) has the molecular formula C32H44O14 and a molecular weight of 652.69 g/mol. Its IUPAC name is (1R,6R,8S,9R,14R,16S,17S,18R,19S,20R)-17,18,19,20-tetrakis(methoxymethoxy)-8,16-bis(methoxymethoxymethyl)-7,15-dioxatricyclo[12.2.2.26,9]icosa-2,4,10,12-tetrayne.

Molecular Properties

Compound Name(1R,6R,8S,9R,14R,16S,17S,18R,19S,20R)-17,18,19,20-tetrakis(methoxymethoxy)-8,16-bis(methoxymethoxymethyl)-7,15-dioxatricyclo[12.2.2.26,9]icosa-2,4,10,12-tetrayne
PubChem CID134977091
Molecular FormulaC32H44O14
Molecular Weight652.69 g/mol
Exact Mass652.27
IUPAC Name(1R,6R,8S,9R,14R,16S,17S,18R,19S,20R)-17,18,19,20-tetrakis(methoxymethoxy)-8,16-bis(methoxymethoxymethyl)-7,15-dioxatricyclo[12.2.2.26,9]icosa-2,4,10,12-tetrayne
SMILESCOCOC[C@H]1O[C@@H]2C#CC#C[C@H]3[C@H](OCOC)[C@@H](OCOC)[C@@H](C#CC#C[C@H]1[C@H](OCOC)[C@H]2OCOC)O[C@@H]3COCOC
InChIInChI=1S/C32H44O14/c1-33-17-39-15-27-23-11-7-9-14-26-32(44-22-38-6)30(42-20-36-4)24(28(46-26)16-40-18-34-2)12-8-10-13-25(45-27)31(43-21-37-5)29(23)41-19-35-3/h23-32H,15-22H2,1-6H3/t23-,24-,25-,26-,27-,28-,29+,30+,31+,32+/m1/s1
InChIKeyIEZWVSDBKZIRJH-MFZPWUDCSA-N
XLogP-0.02
TPSA129.22 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.69
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R,6R,8S,9R,14R,16S,17S,18R,19S,20R)-17,18,19,20-tetrakis(methoxymethoxy)-8,16-bis(methoxymethoxymethyl)-7,15-dioxatricyclo[12.2.2.26,9]icosa-2,4,10,12-tetrayne with MolForge

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Related Compounds

2-[(2S,4S,5R,6S)-4,5-dimethoxy-2,6-dimethylnon-7-ynoxy]oxane
CID 11266964
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CID 134878393
(2R,3R,4S,5R,6S)-2,5-diethynyl-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane
CID 134884997
(2R,3R,4R,5R,6S)-2-ethynyl-5-[4-[(2S,3S,4R,6S)-6-ethynyl-4-(methoxymethoxy)-2-(methoxymethoxymethyl)oxan-3-yl]buta-1,3-diynyl]-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane
CID 134885112
(1S,6R,8S,17S,22S,39S,40R)-39,40-bis(methoxymethoxy)-8-(methoxymethoxymethyl)-7,16,23,32-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-2,4,10,12,18,20,26,28-octayne
CID 134976948
(8R,16R,23R,25R,26S,27S,28R,29S,30R)-8,16,25,26,27,28,29,30-octakis(methoxymethoxy)-23-(methoxymethoxymethyl)-7,15,24-trioxatetracyclo[20.2.2.26,9.214,17]triaconta-2,4,10,12,18,20-hexayne
CID 135083010
(2R,3R,4S,5R,6R)-2-(cyclohexylmethoxy)-3,4,5-trimethoxy-6-(methoxymethyl)tetrahydro-2H-pyran
CID 163409529
3,4,5-Trimethoxy-2-methyl-6-[3,5,7,8,9-pentamethoxy-1-(2-methoxy-1,3-dimethyl-butyl)-4,6-dimethyl-nonyloxy]-tetrahydro-pyran
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Klahuhynrkvucn-qqxkllmisa-
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CID 20708700
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(2R,3S,4R,5R)-2-ethyl-3-[(3R,4S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5-dimethyl-6-propan-2-yloxyoxane
CID 57530975

Frequently Asked Questions

What is the IUPAC name of (1R,6R,8S,9R,14R,16S,17S,18R,19S,20R)-17,18,19,20-tetrakis(methoxymethoxy)-8,16-bis(methoxymethoxymethyl)-7,15-dioxatricyclo[12.2.2.26,9]icosa-2,4,10,12-tetrayne?
The IUPAC name of (1R,6R,8S,9R,14R,16S,17S,18R,19S,20R)-17,18,19,20-tetrakis(methoxymethoxy)-8,16-bis(methoxymethoxymethyl)-7,15-dioxatricyclo[12.2.2.26,9]icosa-2,4,10,12-tetrayne (CID 134977091) is (1R,6R,8S,9R,14R,16S,17S,18R,19S,20R)-17,18,19,20-tetrakis(methoxymethoxy)-8,16-bis(methoxymethoxymethyl)-7,15-dioxatricyclo[12.2.2.26,9]icosa-2,4,10,12-tetrayne.
What is the SMILES notation for (1R,6R,8S,9R,14R,16S,17S,18R,19S,20R)-17,18,19,20-tetrakis(methoxymethoxy)-8,16-bis(methoxymethoxymethyl)-7,15-dioxatricyclo[12.2.2.26,9]icosa-2,4,10,12-tetrayne?
The canonical SMILES for (1R,6R,8S,9R,14R,16S,17S,18R,19S,20R)-17,18,19,20-tetrakis(methoxymethoxy)-8,16-bis(methoxymethoxymethyl)-7,15-dioxatricyclo[12.2.2.26,9]icosa-2,4,10,12-tetrayne is COCOC[C@H]1O[C@@H]2C#CC#C[C@H]3[C@H](OCOC)[C@@H](OCOC)[C@@H](C#CC#C[C@H]1[C@H](OCOC)[C@H]2OCOC)O[C@@H]3COCOC.
What is the InChIKey of (1R,6R,8S,9R,14R,16S,17S,18R,19S,20R)-17,18,19,20-tetrakis(methoxymethoxy)-8,16-bis(methoxymethoxymethyl)-7,15-dioxatricyclo[12.2.2.26,9]icosa-2,4,10,12-tetrayne?
The InChIKey is IEZWVSDBKZIRJH-MFZPWUDCSA-N. The full InChI is InChI=1S/C32H44O14/c1-33-17-39-15-27-23-11-7-9-14-26-32(44-22-38-6)30(42-20-36-4)24(28(46-26)16-40-18-34-2)12-8-10-13-25(45-27)31(43-21-37-5)29(23)41-19-35-3/h23-32H,15-22H2,1-6H3/t23-,24-,25-,26-,27-,28-,29+,30+,31+,32+/m1/s1.
What are the key properties of (1R,6R,8S,9R,14R,16S,17S,18R,19S,20R)-17,18,19,20-tetrakis(methoxymethoxy)-8,16-bis(methoxymethoxymethyl)-7,15-dioxatricyclo[12.2.2.26,9]icosa-2,4,10,12-tetrayne?
(1R,6R,8S,9R,14R,16S,17S,18R,19S,20R)-17,18,19,20-tetrakis(methoxymethoxy)-8,16-bis(methoxymethoxymethyl)-7,15-dioxatricyclo[12.2.2.26,9]icosa-2,4,10,12-tetrayne has a molecular weight of 652.69 g/mol, XLogP of -0.02, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,8S,9R,14R,16S,17S,18R,19S,20R)-17,18,19,20-tetrakis(methoxymethoxy)-8,16-bis(methoxymethoxymethyl)-7,15-dioxatricyclo[12.2.2.26,9]icosa-2,4,10,12-tetrayne is sourced from PubChem (CID 134977091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).